Structure of PDB 3g1h Chain E Binding Site BS01

Receptor Information
>3g1h Chain E (length=217) Species: 187420 (Methanothermobacter thermautotrophicus str. Delta H) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAE
FRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRA
CLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPS
TRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLA
DNPAAAAAGIIESIKDL
Ligand information
Ligand IDH2U
InChIInChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyNBWDKGJHOHJBRJ-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2CCC(=O)NC2=O
ACDLabs 10.04O=C1N(CCC(=O)N1)C2OC(C(O)C2O)COP(=O)(O)O
FormulaC9 H15 N2 O9 P
Name5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain3g1h Chain E Residue 229 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g1h Mechanism of the orotidine 5'-monophosphate decarboxylase-catalyzed reaction: evidence for substrate destabilization.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D20 D70 K72 M126 S127 P180 Q185 G202 R203
Binding residue
(residue number reindexed from 1)		D12 D62 K64 M118 S119 P172 Q177 G194 R195
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K42 D70 K72 D75
Catalytic site (residue number reindexed from 1) K34 D62 K64 D67
Enzyme Commision number 4.1.1.23: orotidine-5'-phosphate decarboxylase.
Gene Ontology
Molecular Function
GO:0004590 orotidine-5'-phosphate decarboxylase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3g1h, PDBe:3g1h, PDBj:3g1h
PDBsum3g1h
PubMed19435314
UniProtO26232|PYRF_METTH Orotidine 5'-phosphate decarboxylase (Gene Name=pyrF)

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